3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine

C23H28N4O6S3 — CID 91394002

IUPAC3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine
SMILESCC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(N)(=O)=O)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C23H28N4O6S3/c1-22(2,3)9-10-23(4)15-8-6-5-7-14(15)17(28)16(19(23)29)20-26-21-18(35(30,31)27-20)13(12-34-21)11-25-36(24,32)33/h5-8,12,16,25H,9-11H2,1-4H3,(H,26,27)(H2,24,32,33)/t16?,23-/m1/s1
InChIKeyUONJUBSHNBIOFY-IJBYHRAESA-N
MW552.70 g/mol
LogP2.72
Rot. Bonds6

About 3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine

3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine (PubChem CID 91394002) has the molecular formula C23H28N4O6S3 and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine.

Molecular Properties

Compound Name3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine
PubChem CID91394002
Molecular FormulaC23H28N4O6S3
Molecular Weight552.70 g/mol
Exact Mass552.12
IUPAC Name3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine
SMILESCC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(N)(=O)=O)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C23H28N4O6S3/c1-22(2,3)9-10-23(4)15-8-6-5-7-14(15)17(28)16(19(23)29)20-26-21-18(35(30,31)27-20)13(12-34-21)11-25-36(24,32)33/h5-8,12,16,25H,9-11H2,1-4H3,(H,26,27)(H2,24,32,33)/t16?,23-/m1/s1
InChIKeyUONJUBSHNBIOFY-IJBYHRAESA-N
XLogP2.72
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine?
The IUPAC name of 3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine (CID 91394002) is 3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine.
What is the SMILES notation for 3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine?
The canonical SMILES for 3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine is CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(N)(=O)=O)csc3N2)C(=O)c2ccccc21.
What is the InChIKey of 3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine?
The InChIKey is UONJUBSHNBIOFY-IJBYHRAESA-N. The full InChI is InChI=1S/C23H28N4O6S3/c1-22(2,3)9-10-23(4)15-8-6-5-7-14(15)17(28)16(19(23)29)20-26-21-18(35(30,31)27-20)13(12-34-21)11-25-36(24,32)33/h5-8,12,16,25H,9-11H2,1-4H3,(H,26,27)(H2,24,32,33)/t16?,23-/m1/s1.
What are the key properties of 3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine?
3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine has a molecular weight of 552.70 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine is sourced from PubChem (CID 91394002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).